3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

C99H148N8O51 — CID 58892758

About 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (PubChem CID 58892758) has the molecular formula C99H148N8O51 and a molecular weight of 2266.28 g/mol. Its IUPAC name is 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• PubChem CID: 58892758
• Molecular Formula: C99H148N8O51
• Molecular Weight: 2266.28 g/mol
• Exact Mass: 2264.92
• IUPAC Name: 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• SMILES: O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)NC(=O)CCCNC(=O)OCc1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C99H148N8O51/c108-76(10-5-29-100-95(139)158-55-75-73-8-3-1-6-68(73)48-69-7-2-4-9-74(69)75)101-70(49-140-30-11-77(109)102-71(51-142-32-13-79(111)104-96(56-146-36-17-83(115)116,57-147-37-18-84(117)118)58-148-38-19-85(119)120)52-143-33-14-80(112)105-97(59-149-39-20-86(121)122,60-150-40-21-87(123)124)61-151-41-22-88(125)126)50-141-31-12-78(110)103-72(53-144-34-15-81(113)106-98(62-152-42-23-89(127)128,63-153-43-24-90(129)130)64-154-44-25-91(131)132)54-145-35-16-82(114)107-99(65-155-45-26-92(133)134,66-156-46-27-93(135)136)67-157-47-28-94(137)138/h1-4,6-9,48,70-72H,5,10-47,49-67H2,(H,100,139)(H,101,108)(H,102,109)(H,103,110)(H,104,111)(H,105,112)(H,106,113)(H,107,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)
• InChIKey: MBDGDYWKORUGGV-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 855.77 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 39
• Rotatable Bonds: 103
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.28
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (CID 58892758) is 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)NC(=O)CCCNC(=O)OCc1c2ccccc2cc2ccccc12.

What is the InChIKey of 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The InChIKey is MBDGDYWKORUGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H148N8O51/c108-76(10-5-29-100-95(139)158-55-75-73-8-3-1-6-68(73)48-69-7-2-4-9-74(69)75)101-70(49-140-30-11-77(109)102-71(51-142-32-13-79(111)104-96(56-146-36-17-83(115)116,57-147-37-18-84(117)118)58-148-38-19-85(119)120)52-143-33-14-80(112)105-97(59-149-39-20-86(121)122,60-150-40-21-87(123)124)61-151-41-22-88(125)126)50-141-31-12-78(110)103-72(53-144-34-15-81(113)106-98(62-152-42-23-89(127)128,63-153-43-24-90(129)130)64-154-44-25-91(131)132)54-145-35-16-82(114)107-99(65-155-45-26-92(133)134,66-156-46-27-93(135)136)67-157-47-28-94(137)138/h1-4,6-9,48,70-72H,5,10-47,49-67H2,(H,100,139)(H,101,108)(H,102,109)(H,103,110)(H,104,111)(H,105,112)(H,106,113)(H,107,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138).

What are the key properties of 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid has a molecular weight of 2266.28 g/mol, XLogP of -0.79, 103 rotatable bonds, 20 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[1,3-bis[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropoxy]propoxy]propanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 58892758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).